NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
565178 |
2ma5   |
19328 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ma5
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 512
_Distance_constraint_stats_list.Viol_count 742
_Distance_constraint_stats_list.Viol_total 1443.881
_Distance_constraint_stats_list.Viol_max 0.937
_Distance_constraint_stats_list.Viol_rms 0.0343
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0071
_Distance_constraint_stats_list.Viol_average_violations_only 0.0973
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 HIS 0.080 0.080 1 0 "[ . 1 . 2]"
1 3 MET 0.108 0.080 1 0 "[ . 1 . 2]"
1 4 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ALA 4.226 0.277 13 0 "[ . 1 . 2]"
1 7 VAL 2.158 0.170 8 0 "[ . 1 . 2]"
1 8 SER 1.412 0.182 18 0 "[ . 1 . 2]"
1 9 CYS 2.679 0.277 13 0 "[ . 1 . 2]"
1 10 LEU 3.385 0.455 19 0 "[ . 1 . 2]"
1 11 GLN 3.899 0.292 5 0 "[ . 1 . 2]"
1 12 PRO 3.284 0.238 3 0 "[ . 1 . 2]"
1 13 GLU 2.368 0.279 11 0 "[ . 1 . 2]"
1 14 GLY 2.085 0.279 11 0 "[ . 1 . 2]"
1 15 ASP 0.437 0.129 17 0 "[ . 1 . 2]"
1 16 GLU 1.338 0.168 5 0 "[ . 1 . 2]"
1 17 VAL 3.644 0.276 20 0 "[ . 1 . 2]"
1 18 ASP 2.979 0.276 20 0 "[ . 1 . 2]"
1 19 TRP 4.187 0.216 17 0 "[ . 1 . 2]"
1 20 VAL 2.524 0.216 17 0 "[ . 1 . 2]"
1 21 GLN 0.763 0.169 12 0 "[ . 1 . 2]"
1 22 CYS 5.908 0.937 1 1 "[+ . 1 . 2]"
1 23 ASP 0.659 0.198 6 0 "[ . 1 . 2]"
1 24 GLY 3.682 0.345 19 0 "[ . 1 . 2]"
1 25 SER 3.779 0.437 20 0 "[ . 1 . 2]"
1 26 CYS 4.320 0.437 20 0 "[ . 1 . 2]"
1 27 ASN 4.596 0.937 1 1 "[+ . 1 . 2]"
1 28 GLN 2.471 0.344 8 0 "[ . 1 . 2]"
1 29 TRP 3.023 0.169 12 0 "[ . 1 . 2]"
1 30 PHE 1.707 0.199 18 0 "[ . 1 . 2]"
1 31 HIS 7.581 0.380 13 0 "[ . 1 . 2]"
1 32 GLN 2.673 0.296 5 0 "[ . 1 . 2]"
1 33 VAL 1.875 0.311 17 0 "[ . 1 . 2]"
1 34 CYS 9.192 0.380 13 0 "[ . 1 . 2]"
1 35 VAL 1.669 0.214 1 0 "[ . 1 . 2]"
1 36 GLY 0.008 0.008 12 0 "[ . 1 . 2]"
1 37 VAL 3.384 0.217 13 0 "[ . 1 . 2]"
1 38 SER 0.126 0.050 7 0 "[ . 1 . 2]"
1 39 PRO 0.010 0.010 18 0 "[ . 1 . 2]"
1 40 GLU 0.396 0.072 7 0 "[ . 1 . 2]"
1 41 MET 1.279 0.295 8 0 "[ . 1 . 2]"
1 42 ALA 0.834 0.130 18 0 "[ . 1 . 2]"
1 43 GLU 0.154 0.042 14 0 "[ . 1 . 2]"
1 44 LYS 2.674 0.279 9 0 "[ . 1 . 2]"
1 45 GLU 2.209 0.274 12 0 "[ . 1 . 2]"
1 46 ASP 1.309 0.124 13 0 "[ . 1 . 2]"
1 47 TYR 3.008 0.249 5 0 "[ . 1 . 2]"
1 48 ILE 3.005 0.253 8 0 "[ . 1 . 2]"
1 49 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 VAL 1.929 0.102 5 0 "[ . 1 . 2]"
1 51 ARG 1.429 0.206 9 0 "[ . 1 . 2]"
1 52 CYS 1.892 0.345 19 0 "[ . 1 . 2]"
1 53 THR 0.585 0.253 8 0 "[ . 1 . 2]"
1 54 VAL 0.566 0.070 5 0 "[ . 1 . 2]"
1 55 LYS 2.988 0.234 3 0 "[ . 1 . 2]"
1 56 ASP 1.293 0.189 19 0 "[ . 1 . 2]"
1 57 ALA 3.423 0.234 3 0 "[ . 1 . 2]"
1 58 PRO 1.350 0.217 11 0 "[ . 1 . 2]"
1 59 SER 0.033 0.033 10 0 "[ . 1 . 2]"
1 60 ARG 0.854 0.177 19 0 "[ . 1 . 2]"
1 61 LYS 1.198 0.177 19 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 HIS HA 1 3 MET H 2.550 . 3.300 2.428 2.119 3.380 0.080 1 0 "[ . 1 . 2]" 1
2 1 3 MET H 1 3 MET QB 2.670 . 3.540 2.766 2.237 3.409 . 0 0 "[ . 1 . 2]" 1
3 1 3 MET H 1 3 MET QG 3.120 . 4.440 3.298 1.938 4.467 0.027 16 0 "[ . 1 . 2]" 1
4 1 4 CYS HA 1 5 PRO QD 2.580 . 3.360 2.108 1.902 2.320 . 0 0 "[ . 1 . 2]" 1
5 1 6 ALA H 1 6 ALA MB 2.430 . 3.060 2.533 2.259 2.785 . 0 0 "[ . 1 . 2]" 1
6 1 6 ALA HA 1 7 VAL H 2.620 . 3.440 2.505 2.161 3.474 0.034 11 0 "[ . 1 . 2]" 1
7 1 6 ALA MB 1 7 VAL H 2.770 . 3.740 2.948 1.827 3.704 . 0 0 "[ . 1 . 2]" 1
8 1 6 ALA MB 1 8 SER H 2.870 . 3.940 3.446 2.764 4.122 0.182 18 0 "[ . 1 . 2]" 1
9 1 6 ALA MB 1 9 CYS HA 3.020 . 4.240 3.274 2.269 4.135 . 0 0 "[ . 1 . 2]" 1
10 1 6 ALA MB 1 9 CYS QB 2.960 . 4.120 2.948 1.816 3.798 . 0 0 "[ . 1 . 2]" 1
11 1 6 ALA H 1 9 CYS QB 3.230 . 4.670 3.743 2.235 4.186 . 0 0 "[ . 1 . 2]" 1
12 1 6 ALA H 1 9 CYS HB3 3.620 . 5.440 5.236 3.488 5.717 0.277 13 0 "[ . 1 . 2]" 1
13 1 6 ALA H 1 9 CYS HB2 3.620 . 5.440 3.842 2.250 4.318 . 0 0 "[ . 1 . 2]" 1
14 1 6 ALA HA 1 30 PHE QD 3.440 . 5.080 4.688 3.435 5.201 0.121 2 0 "[ . 1 . 2]" 1
15 1 6 ALA MB 1 30 PHE QD 2.880 . 3.960 2.478 2.028 2.934 . 0 0 "[ . 1 . 2]" 1
16 1 6 ALA H 1 30 PHE QD 3.330 . 4.860 4.605 3.308 4.970 0.110 3 0 "[ . 1 . 2]" 1
17 1 6 ALA HA 1 30 PHE QE 2.960 . 4.120 3.630 2.250 4.319 0.199 18 0 "[ . 1 . 2]" 1
18 1 6 ALA MB 1 30 PHE QE 3.090 . 4.380 2.597 2.237 3.208 . 0 0 "[ . 1 . 2]" 1
19 1 6 ALA H 1 30 PHE QE 3.100 . 4.400 3.664 2.993 4.218 . 0 0 "[ . 1 . 2]" 1
20 1 6 ALA MB 1 34 CYS QB 2.840 . 3.880 3.600 3.034 4.152 0.272 17 0 "[ . 1 . 2]" 1
21 1 6 ALA MB 1 35 VAL MG1 2.670 . 3.540 2.597 1.949 3.469 . 0 0 "[ . 1 . 2]" 1
22 1 7 VAL H 1 7 VAL HB 2.670 . 3.540 3.177 2.548 3.668 0.128 17 0 "[ . 1 . 2]" 1
23 1 7 VAL HA 1 7 VAL MG1 2.620 . 3.440 2.434 2.274 2.532 . 0 0 "[ . 1 . 2]" 1
24 1 7 VAL H 1 7 VAL MG1 2.890 . 3.970 3.433 2.043 4.121 0.151 10 0 "[ . 1 . 2]" 1
25 1 7 VAL HA 1 7 VAL MG2 2.600 . 3.400 2.717 2.411 3.287 . 0 0 "[ . 1 . 2]" 1
26 1 7 VAL H 1 7 VAL MG2 2.560 . 3.330 2.259 1.912 2.911 . 0 0 "[ . 1 . 2]" 1
27 1 7 VAL HB 1 8 SER H 2.960 . 4.120 2.772 2.018 4.106 . 0 0 "[ . 1 . 2]" 1
28 1 7 VAL H 1 8 SER H 2.850 . 3.910 3.058 2.202 3.970 0.060 13 0 "[ . 1 . 2]" 1
29 1 7 VAL MG1 1 8 SER H 2.890 . 3.970 3.433 2.705 4.140 0.170 8 0 "[ . 1 . 2]" 1
30 1 7 VAL MG2 1 8 SER H 3.090 . 4.380 3.375 2.017 4.314 . 0 0 "[ . 1 . 2]" 1
31 1 8 SER H 1 8 SER QB 2.730 . 3.650 2.661 2.334 3.444 . 0 0 "[ . 1 . 2]" 1
32 1 8 SER H 1 9 CYS H 3.080 . 4.370 3.487 1.650 4.424 0.140 18 0 "[ . 1 . 2]" 1
33 1 9 CYS H 1 9 CYS QB 2.710 . 3.610 2.609 2.199 3.294 . 0 0 "[ . 1 . 2]" 1
34 1 9 CYS H 1 9 CYS HB3 2.960 . 4.120 2.937 2.465 3.774 . 0 0 "[ . 1 . 2]" 1
35 1 9 CYS H 1 9 CYS HB2 2.960 . 4.120 2.998 2.236 3.787 . 0 0 "[ . 1 . 2]" 1
36 1 9 CYS HA 1 10 LEU H 2.670 . 3.540 2.295 2.161 3.074 . 0 0 "[ . 1 . 2]" 1
37 1 9 CYS HA 1 34 CYS QB 3.250 . 4.700 3.917 2.836 4.600 . 0 0 "[ . 1 . 2]" 1
38 1 9 CYS QB 1 34 CYS QB 3.490 . 5.180 4.953 4.132 5.267 0.087 20 0 "[ . 1 . 2]" 1
39 1 9 CYS HA 1 34 CYS HB3 3.600 . 5.400 4.673 2.870 5.476 0.076 19 0 "[ . 1 . 2]" 1
40 1 9 CYS HA 1 34 CYS HB2 3.600 . 5.400 4.299 3.708 5.139 . 0 0 "[ . 1 . 2]" 1
41 1 10 LEU H 1 10 LEU QB 2.740 . 3.680 2.561 2.394 3.379 . 0 0 "[ . 1 . 2]" 1
42 1 10 LEU HB3 1 10 LEU MD1 2.710 . 3.620 2.426 2.280 2.588 . 0 0 "[ . 1 . 2]" 1
43 1 10 LEU HB2 1 10 LEU MD1 2.710 . 3.620 2.482 2.313 3.243 . 0 0 "[ . 1 . 2]" 1
44 1 10 LEU HA 1 10 LEU MD2 2.460 . 3.120 2.273 2.006 3.575 0.455 19 0 "[ . 1 . 2]" 1
45 1 10 LEU HA 1 10 LEU HG 3.010 . 4.220 3.354 2.964 4.321 0.101 15 0 "[ . 1 . 2]" 1
46 1 10 LEU H 1 10 LEU HG 3.000 . 4.200 2.479 2.131 3.722 . 0 0 "[ . 1 . 2]" 1
47 1 10 LEU H 1 11 GLN H 3.170 . 4.540 4.092 2.602 4.624 0.084 20 0 "[ . 1 . 2]" 1
48 1 10 LEU QB 1 12 PRO QD 3.050 . 4.300 3.096 2.007 4.353 0.053 19 0 "[ . 1 . 2]" 1
49 1 10 LEU MD1 1 33 VAL HA 3.230 . 4.660 3.804 3.215 4.420 . 0 0 "[ . 1 . 2]" 1
50 1 10 LEU MD1 1 33 VAL HB 3.020 . 4.240 2.531 1.815 3.659 . 0 0 "[ . 1 . 2]" 1
51 1 10 LEU HB3 1 33 VAL MG2 3.270 . 4.750 3.644 2.631 4.838 0.088 16 0 "[ . 1 . 2]" 1
52 1 10 LEU HB2 1 33 VAL MG2 3.270 . 4.750 2.812 2.059 4.720 . 0 0 "[ . 1 . 2]" 1
53 1 10 LEU QB 1 33 VAL MG2 2.890 . 3.970 2.705 2.011 4.229 0.259 19 0 "[ . 1 . 2]" 1
54 1 10 LEU HG 1 33 VAL MG2 3.010 . 4.220 4.018 2.714 4.531 0.311 17 0 "[ . 1 . 2]" 1
55 1 10 LEU HG 1 34 CYS HA 3.250 . 4.710 3.520 2.046 4.715 0.005 12 0 "[ . 1 . 2]" 1
56 1 10 LEU MD1 1 34 CYS HA 3.120 . 4.440 3.554 2.059 4.590 0.150 12 0 "[ . 1 . 2]" 1
57 1 11 GLN HA 1 11 GLN HE21 3.210 . 4.630 4.317 2.700 4.922 0.292 5 0 "[ . 1 . 2]" 1
58 1 11 GLN H 1 11 GLN QG 2.960 . 4.130 3.068 2.204 4.129 . 0 0 "[ . 1 . 2]" 1
59 1 11 GLN H 1 11 GLN HG3 3.280 . 4.760 3.516 2.630 4.665 . 0 0 "[ . 1 . 2]" 1
60 1 11 GLN H 1 11 GLN HG2 3.280 . 4.760 3.634 2.311 4.818 0.058 12 0 "[ . 1 . 2]" 1
61 1 11 GLN HA 1 12 PRO QD 2.640 . 3.480 2.092 1.892 2.457 . 0 0 "[ . 1 . 2]" 1
62 1 11 GLN H 1 12 PRO HD3 3.090 . 4.380 3.595 1.769 4.430 0.050 3 0 "[ . 1 . 2]" 1
63 1 11 GLN H 1 12 PRO HD2 3.090 . 4.380 4.205 3.021 4.618 0.238 3 0 "[ . 1 . 2]" 1
64 1 12 PRO HA 1 13 GLU H 2.300 . 2.800 2.355 2.150 2.933 0.133 1 0 "[ . 1 . 2]" 1
65 1 12 PRO HB3 1 13 GLU H 2.960 . 4.130 3.745 3.139 4.346 0.216 16 0 "[ . 1 . 2]" 1
66 1 12 PRO HB2 1 13 GLU H 2.960 . 4.130 3.011 1.821 4.124 . 0 0 "[ . 1 . 2]" 1
67 1 12 PRO QB 1 17 VAL MG1 3.020 . 4.240 2.935 2.116 4.241 0.001 18 0 "[ . 1 . 2]" 1
68 1 12 PRO QB 1 17 VAL MG2 2.870 . 3.930 2.862 2.049 4.070 0.140 5 0 "[ . 1 . 2]" 1
69 1 12 PRO QG 1 17 VAL MG2 2.730 . 3.660 2.229 1.789 3.440 0.011 6 0 "[ . 1 . 2]" 1
70 1 12 PRO QG 1 31 HIS QB 2.970 . 4.140 3.393 2.582 4.087 . 0 0 "[ . 1 . 2]" 1
71 1 12 PRO QB 1 33 VAL MG2 3.050 . 4.300 3.260 2.273 4.267 . 0 0 "[ . 1 . 2]" 1
72 1 12 PRO QD 1 33 VAL MG2 2.960 . 4.120 2.899 2.053 4.018 . 0 0 "[ . 1 . 2]" 1
73 1 13 GLU H 1 13 GLU QB 2.650 . 3.500 2.606 2.415 3.215 . 0 0 "[ . 1 . 2]" 1
74 1 13 GLU H 1 13 GLU HB3 2.910 . 4.020 3.300 2.649 3.753 . 0 0 "[ . 1 . 2]" 1
75 1 13 GLU H 1 13 GLU HB2 2.910 . 4.020 3.027 2.450 3.966 . 0 0 "[ . 1 . 2]" 1
76 1 13 GLU HA 1 13 GLU QG 2.710 . 3.620 2.948 2.440 3.498 . 0 0 "[ . 1 . 2]" 1
77 1 13 GLU H 1 13 GLU HG3 3.000 . 4.200 2.802 1.953 3.753 . 0 0 "[ . 1 . 2]" 1
78 1 13 GLU H 1 13 GLU HG2 3.000 . 4.200 2.852 1.859 4.016 . 0 0 "[ . 1 . 2]" 1
79 1 13 GLU HA 1 14 GLY H 2.570 . 3.340 2.670 2.112 3.457 0.117 10 0 "[ . 1 . 2]" 1
80 1 13 GLU HB3 1 14 GLY H 3.080 . 4.370 4.108 3.483 4.537 0.167 15 0 "[ . 1 . 2]" 1
81 1 13 GLU HB2 1 14 GLY H 3.080 . 4.370 3.868 2.493 4.488 0.118 16 0 "[ . 1 . 2]" 1
82 1 13 GLU QB 1 14 GLY H 2.790 . 3.780 3.464 2.462 3.951 0.171 15 0 "[ . 1 . 2]" 1
83 1 13 GLU QG 1 14 GLY H 3.170 . 4.550 4.109 2.504 4.829 0.279 11 0 "[ . 1 . 2]" 1
84 1 14 GLY QA 1 16 GLU H 3.060 . 4.330 3.752 2.975 4.498 0.168 5 0 "[ . 1 . 2]" 1
85 1 15 ASP H 1 15 ASP QB 2.600 . 3.400 2.600 2.228 3.405 0.005 19 0 "[ . 1 . 2]" 1
86 1 15 ASP HB3 1 16 GLU H 3.190 . 4.590 3.607 2.217 4.490 . 0 0 "[ . 1 . 2]" 1
87 1 15 ASP HB2 1 16 GLU H 3.190 . 4.590 3.644 1.964 4.622 0.032 2 0 "[ . 1 . 2]" 1
88 1 15 ASP QB 1 16 GLU H 2.880 . 3.960 3.051 1.946 4.037 0.077 13 0 "[ . 1 . 2]" 1
89 1 15 ASP H 1 16 GLU H 2.710 . 3.620 2.818 1.959 3.749 0.129 17 0 "[ . 1 . 2]" 1
90 1 16 GLU H 1 16 GLU QB 2.640 . 3.480 2.754 2.300 3.399 . 0 0 "[ . 1 . 2]" 1
91 1 16 GLU H 1 16 GLU HB3 2.950 . 4.100 3.205 2.529 4.145 0.045 17 0 "[ . 1 . 2]" 1
92 1 16 GLU H 1 16 GLU HB2 2.950 . 4.100 3.214 2.546 4.046 . 0 0 "[ . 1 . 2]" 1
93 1 16 GLU H 1 16 GLU QG 2.960 . 4.120 3.145 1.872 4.213 0.093 12 0 "[ . 1 . 2]" 1
94 1 16 GLU H 1 17 VAL MG2 3.170 . 4.550 3.533 2.201 4.329 . 0 0 "[ . 1 . 2]" 1
95 1 16 GLU QB 1 17 VAL H 3.000 . 4.200 3.588 2.109 4.081 . 0 0 "[ . 1 . 2]" 1
96 1 16 GLU QG 1 17 VAL H 3.170 . 4.550 3.952 2.659 4.599 0.049 17 0 "[ . 1 . 2]" 1
97 1 16 GLU H 1 17 VAL H 2.710 . 3.620 2.584 1.920 3.767 0.147 17 0 "[ . 1 . 2]" 1
98 1 17 VAL H 1 17 VAL HB 2.980 . 4.170 3.346 2.506 3.953 . 0 0 "[ . 1 . 2]" 1
99 1 17 VAL HA 1 17 VAL MG1 2.850 . 3.910 2.401 2.307 2.470 . 0 0 "[ . 1 . 2]" 1
100 1 17 VAL HA 1 17 VAL MG2 2.770 . 3.740 2.997 2.453 3.294 . 0 0 "[ . 1 . 2]" 1
101 1 17 VAL H 1 17 VAL MG2 2.530 . 3.260 2.164 1.896 2.492 . 0 0 "[ . 1 . 2]" 1
102 1 17 VAL HA 1 18 ASP H 2.330 . 2.860 2.216 2.081 2.632 . 0 0 "[ . 1 . 2]" 1
103 1 17 VAL HB 1 18 ASP H 2.890 . 3.980 3.428 2.108 4.179 0.199 12 0 "[ . 1 . 2]" 1
104 1 17 VAL H 1 18 ASP H 3.290 . 4.790 4.437 3.784 4.672 . 0 0 "[ . 1 . 2]" 1
105 1 17 VAL MG1 1 18 ASP H 2.940 . 4.090 3.488 2.427 4.199 0.109 8 0 "[ . 1 . 2]" 1
106 1 17 VAL MG2 1 18 ASP H 2.890 . 3.970 3.920 3.189 4.246 0.276 20 0 "[ . 1 . 2]" 1
107 1 17 VAL MG2 1 19 TRP HE1 3.020 . 4.240 3.171 1.899 4.365 0.125 14 0 "[ . 1 . 2]" 1
108 1 17 VAL MG1 1 33 VAL MG2 3.070 . 4.340 2.648 2.096 3.552 . 0 0 "[ . 1 . 2]" 1
109 1 18 ASP H 1 18 ASP QB 2.570 . 3.340 2.404 2.239 2.889 . 0 0 "[ . 1 . 2]" 1
110 1 18 ASP HA 1 19 TRP H 2.480 . 3.160 2.280 2.178 2.477 . 0 0 "[ . 1 . 2]" 1
111 1 18 ASP QB 1 19 TRP H 2.960 . 4.120 3.307 2.717 3.885 . 0 0 "[ . 1 . 2]" 1
112 1 18 ASP QB 1 32 GLN QB 3.130 . 4.460 3.380 2.092 4.546 0.086 18 0 "[ . 1 . 2]" 1
113 1 18 ASP QB 1 32 GLN HE21 3.150 . 4.500 2.463 1.774 4.003 0.026 1 0 "[ . 1 . 2]" 1
114 1 18 ASP QB 1 32 GLN HE22 3.490 . 5.180 2.892 2.289 4.115 . 0 0 "[ . 1 . 2]" 1
115 1 19 TRP H 1 19 TRP QB 2.710 . 3.620 2.501 2.383 2.841 . 0 0 "[ . 1 . 2]" 1
116 1 19 TRP H 1 19 TRP HD1 2.900 . 4.000 3.342 2.681 4.020 0.020 16 0 "[ . 1 . 2]" 1
117 1 19 TRP HA 1 20 VAL HB 3.320 . 4.840 4.490 4.194 4.725 . 0 0 "[ . 1 . 2]" 1
118 1 19 TRP HA 1 20 VAL H 2.590 . 3.380 2.330 2.080 2.570 . 0 0 "[ . 1 . 2]" 1
119 1 19 TRP QB 1 20 VAL H 2.850 . 3.890 2.582 1.990 3.337 . 0 0 "[ . 1 . 2]" 1
120 1 19 TRP HD1 1 20 VAL H 3.360 . 4.920 4.833 4.393 5.136 0.216 17 0 "[ . 1 . 2]" 1
121 1 19 TRP HE3 1 29 TRP QB 3.270 . 4.750 2.524 1.762 4.258 0.028 1 0 "[ . 1 . 2]" 1
122 1 19 TRP HB3 1 29 TRP HE3 3.100 . 4.410 2.337 1.793 3.150 . 0 0 "[ . 1 . 2]" 1
123 1 19 TRP HB2 1 29 TRP HE3 3.100 . 4.410 2.959 1.785 4.452 0.042 6 0 "[ . 1 . 2]" 1
124 1 19 TRP HZ3 1 29 TRP HE3 3.220 . 4.640 4.573 3.537 4.791 0.151 6 0 "[ . 1 . 2]" 1
125 1 19 TRP HE3 1 29 TRP HZ3 3.100 . 4.400 4.148 2.715 4.537 0.137 8 0 "[ . 1 . 2]" 1
126 1 19 TRP HA 1 31 HIS HA 2.850 . 3.890 2.138 1.713 2.477 0.097 17 0 "[ . 1 . 2]" 1
127 1 19 TRP HA 1 32 GLN QG 3.440 . 5.080 3.966 2.650 5.273 0.193 20 0 "[ . 1 . 2]" 1
128 1 19 TRP HA 1 32 GLN H 2.870 . 3.930 2.978 2.041 3.733 . 0 0 "[ . 1 . 2]" 1
129 1 20 VAL H 1 20 VAL MG1 2.600 . 3.400 2.375 1.997 2.648 . 0 0 "[ . 1 . 2]" 1
130 1 20 VAL HA 1 20 VAL MG2 2.830 . 3.850 2.415 2.371 2.470 . 0 0 "[ . 1 . 2]" 1
131 1 20 VAL H 1 20 VAL MG2 3.230 . 4.660 3.983 3.854 4.097 . 0 0 "[ . 1 . 2]" 1
132 1 20 VAL HA 1 21 GLN H 2.690 . 3.570 2.172 2.108 2.249 . 0 0 "[ . 1 . 2]" 1
133 1 20 VAL MG2 1 21 GLN H 3.060 . 4.320 2.758 2.401 3.108 . 0 0 "[ . 1 . 2]" 1
134 1 20 VAL H 1 29 TRP HE3 3.580 . 5.360 4.093 2.899 5.457 0.097 6 0 "[ . 1 . 2]" 1
135 1 20 VAL MG1 1 30 PHE QB 2.830 . 3.870 2.658 2.076 3.162 . 0 0 "[ . 1 . 2]" 1
136 1 20 VAL MG1 1 30 PHE HB3 3.140 . 4.480 3.876 3.173 4.480 . 0 0 "[ . 1 . 2]" 1
137 1 20 VAL MG1 1 30 PHE HB2 3.140 . 4.480 2.709 2.104 3.253 . 0 0 "[ . 1 . 2]" 1
138 1 20 VAL H 1 30 PHE H 3.020 . 4.250 3.169 2.260 4.116 . 0 0 "[ . 1 . 2]" 1
139 1 20 VAL MG1 1 32 GLN HA 2.880 . 3.960 2.945 2.179 3.944 . 0 0 "[ . 1 . 2]" 1
140 1 20 VAL MG1 1 32 GLN QG 3.150 . 4.500 3.224 2.171 4.558 0.058 18 0 "[ . 1 . 2]" 1
141 1 20 VAL MG1 1 35 VAL MG2 2.540 . 3.280 2.524 2.085 2.992 . 0 0 "[ . 1 . 2]" 1
142 1 20 VAL MG2 1 35 VAL MG2 3.190 . 4.590 4.251 3.401 4.794 0.204 12 0 "[ . 1 . 2]" 1
143 1 20 VAL MG1 1 37 VAL HB 3.100 . 4.410 2.965 2.307 3.811 . 0 0 "[ . 1 . 2]" 1
144 1 20 VAL HB 1 37 VAL MG1 3.290 . 4.790 3.838 2.656 4.918 0.128 11 0 "[ . 1 . 2]" 1
145 1 20 VAL MG1 1 37 VAL MG1 2.850 . 3.910 2.880 1.805 3.866 . 0 0 "[ . 1 . 2]" 1
146 1 20 VAL MG2 1 37 VAL MG1 2.900 . 4.000 3.099 2.055 3.845 . 0 0 "[ . 1 . 2]" 1
147 1 20 VAL MG1 1 37 VAL MG2 2.750 . 3.700 2.866 1.710 3.717 0.090 1 0 "[ . 1 . 2]" 1
148 1 20 VAL MG2 1 42 ALA HA 3.170 . 4.550 2.951 2.227 4.147 . 0 0 "[ . 1 . 2]" 1
149 1 20 VAL HB 1 42 ALA MB 2.920 . 4.040 2.795 1.996 4.080 0.040 1 0 "[ . 1 . 2]" 1
150 1 20 VAL MG2 1 42 ALA MB 2.900 . 4.000 2.841 2.256 3.968 . 0 0 "[ . 1 . 2]" 1
151 1 20 VAL MG1 1 47 TYR QB 3.150 . 4.500 2.986 2.059 3.908 . 0 0 "[ . 1 . 2]" 1
152 1 20 VAL MG2 1 47 TYR HB3 3.020 . 4.240 2.807 1.846 3.783 . 0 0 "[ . 1 . 2]" 1
153 1 20 VAL MG2 1 47 TYR HB2 3.020 . 4.240 2.696 1.784 4.075 0.016 14 0 "[ . 1 . 2]" 1
154 1 20 VAL MG1 1 47 TYR QD 3.110 . 4.420 3.741 2.472 4.597 0.177 9 0 "[ . 1 . 2]" 1
155 1 21 GLN HA 1 22 CYS H 2.540 . 3.270 2.229 2.126 2.352 . 0 0 "[ . 1 . 2]" 1
156 1 21 GLN HG3 1 22 CYS H 3.110 . 4.420 3.169 2.663 3.617 . 0 0 "[ . 1 . 2]" 1
157 1 21 GLN HG2 1 22 CYS H 3.110 . 4.420 2.995 2.263 3.783 . 0 0 "[ . 1 . 2]" 1
158 1 21 GLN QG 1 22 CYS H 2.780 . 3.760 2.722 2.178 3.268 . 0 0 "[ . 1 . 2]" 1
159 1 21 GLN H 1 22 CYS H 3.340 . 4.880 4.519 4.274 4.639 . 0 0 "[ . 1 . 2]" 1
160 1 21 GLN HA 1 29 TRP HA 2.750 . 3.700 2.143 1.778 2.599 0.022 15 0 "[ . 1 . 2]" 1
161 1 21 GLN HE21 1 29 TRP HE1 3.020 . 4.240 3.315 2.217 4.409 0.169 12 0 "[ . 1 . 2]" 1
162 1 21 GLN HE22 1 29 TRP HE1 3.030 . 4.260 3.510 2.665 4.312 0.052 15 0 "[ . 1 . 2]" 1
163 1 21 GLN HA 1 30 PHE QD 3.330 . 4.870 4.194 3.028 4.943 0.073 7 0 "[ . 1 . 2]" 1
164 1 22 CYS H 1 22 CYS HB3 2.740 . 3.680 2.654 2.436 3.055 . 0 0 "[ . 1 . 2]" 1
165 1 22 CYS H 1 22 CYS HB2 2.740 . 3.680 2.683 2.224 3.156 . 0 0 "[ . 1 . 2]" 1
166 1 22 CYS HA 1 23 ASP H 2.640 . 3.480 2.562 2.075 3.542 0.062 12 0 "[ . 1 . 2]" 1
167 1 22 CYS HA 1 24 GLY H 3.160 . 4.520 4.070 3.278 4.712 0.192 19 0 "[ . 1 . 2]" 1
168 1 22 CYS HB3 1 27 ASN H 3.320 . 4.840 3.423 2.748 4.291 . 0 0 "[ . 1 . 2]" 1
169 1 22 CYS HB2 1 27 ASN H 3.320 . 4.840 5.005 4.397 5.777 0.937 1 1 "[+ . 1 . 2]" 1
170 1 22 CYS QB 1 27 ASN H 2.960 . 4.120 3.364 2.724 4.181 0.061 1 0 "[ . 1 . 2]" 1
171 1 22 CYS QB 1 28 GLN H 2.740 . 3.680 3.247 2.189 3.836 0.156 15 0 "[ . 1 . 2]" 1
172 1 22 CYS H 1 28 GLN H 3.420 . 5.040 4.020 3.125 4.850 . 0 0 "[ . 1 . 2]" 1
173 1 22 CYS H 1 29 TRP HA 3.300 . 4.800 3.414 3.116 4.105 . 0 0 "[ . 1 . 2]" 1
174 1 22 CYS QB 1 30 PHE QD 3.170 . 4.550 2.840 1.933 3.755 . 0 0 "[ . 1 . 2]" 1
175 1 22 CYS H 1 30 PHE QD 3.150 . 4.500 3.568 2.752 4.102 . 0 0 "[ . 1 . 2]" 1
176 1 22 CYS HA 1 30 PHE QE 3.650 . 5.500 4.760 3.396 5.628 0.128 2 0 "[ . 1 . 2]" 1
177 1 22 CYS QB 1 30 PHE QE 2.770 . 3.730 2.280 1.791 2.924 0.019 11 0 "[ . 1 . 2]" 1
178 1 22 CYS H 1 30 PHE QE 3.250 . 4.710 3.961 2.677 4.744 0.034 16 0 "[ . 1 . 2]" 1
179 1 22 CYS HA 1 47 TYR QD 2.900 . 4.000 3.391 2.263 4.102 0.102 17 0 "[ . 1 . 2]" 1
180 1 23 ASP H 1 24 GLY H 2.770 . 3.740 3.185 2.623 3.938 0.198 6 0 "[ . 1 . 2]" 1
181 1 24 GLY QA 1 26 CYS H 3.500 . 4.380 4.160 3.485 4.480 0.100 7 0 "[ . 1 . 2]" 1
182 1 24 GLY H 1 48 ILE HA 3.520 . 5.240 4.528 3.650 5.342 0.102 13 0 "[ . 1 . 2]" 1
183 1 24 GLY H 1 48 ILE QG 3.570 . 5.340 3.828 2.563 5.445 0.105 19 0 "[ . 1 . 2]" 1
184 1 24 GLY QA 1 48 ILE MG 3.120 . 4.440 3.092 1.934 4.546 0.106 19 0 "[ . 1 . 2]" 1
185 1 24 GLY H 1 48 ILE MG 3.230 . 4.660 4.247 2.482 4.779 0.119 17 0 "[ . 1 . 2]" 1
186 1 24 GLY QA 1 52 CYS HA 3.320 . 4.840 4.642 3.442 5.185 0.345 19 0 "[ . 1 . 2]" 1
187 1 24 GLY QA 1 52 CYS QB 3.080 . 4.360 2.796 2.055 4.438 0.078 19 0 "[ . 1 . 2]" 1
188 1 25 SER H 1 25 SER QB 2.690 . 3.580 2.830 2.283 3.343 . 0 0 "[ . 1 . 2]" 1
189 1 25 SER H 1 25 SER HB3 2.980 . 4.170 3.291 2.484 4.051 . 0 0 "[ . 1 . 2]" 1
190 1 25 SER H 1 25 SER HB2 2.980 . 4.170 3.275 2.576 4.032 . 0 0 "[ . 1 . 2]" 1
191 1 25 SER H 1 26 CYS QB 3.120 . 4.450 4.380 3.715 4.887 0.437 20 0 "[ . 1 . 2]" 1
192 1 25 SER HB3 1 26 CYS H 3.400 . 5.000 4.341 2.500 4.683 . 0 0 "[ . 1 . 2]" 1
193 1 25 SER HB2 1 26 CYS H 3.400 . 5.000 4.346 3.043 4.661 . 0 0 "[ . 1 . 2]" 1
194 1 25 SER QB 1 26 CYS H 3.060 . 4.320 3.830 2.470 4.102 . 0 0 "[ . 1 . 2]" 1
195 1 25 SER H 1 26 CYS H 2.700 . 3.600 2.863 1.774 3.853 0.253 5 0 "[ . 1 . 2]" 1
196 1 26 CYS H 1 26 CYS QB 2.600 . 3.400 2.951 2.307 3.348 . 0 0 "[ . 1 . 2]" 1
197 1 26 CYS H 1 27 ASN QB 3.440 . 5.080 3.885 3.272 4.409 . 0 0 "[ . 1 . 2]" 1
198 1 26 CYS H 1 27 ASN H 2.710 . 3.620 2.089 1.772 2.611 0.028 5 0 "[ . 1 . 2]" 1
199 1 26 CYS HA 1 28 GLN QG 3.480 . 5.170 3.978 3.150 5.250 0.080 11 0 "[ . 1 . 2]" 1
200 1 26 CYS QB 1 28 GLN QG 2.760 . 3.720 2.959 1.804 3.845 0.125 12 0 "[ . 1 . 2]" 1
201 1 26 CYS QB 1 28 GLN H 3.190 . 4.580 3.196 2.097 4.577 . 0 0 "[ . 1 . 2]" 1
202 1 26 CYS H 1 28 GLN H 3.440 . 5.090 4.504 4.229 5.051 . 0 0 "[ . 1 . 2]" 1
203 1 27 ASN HA 1 27 ASN HD21 3.070 . 4.340 3.849 2.800 4.465 0.125 7 0 "[ . 1 . 2]" 1
204 1 27 ASN HA 1 27 ASN HD22 3.260 . 4.720 4.395 3.904 4.701 . 0 0 "[ . 1 . 2]" 1
205 1 27 ASN H 1 28 GLN H 2.840 . 3.880 2.857 2.508 3.921 0.041 4 0 "[ . 1 . 2]" 1
206 1 28 GLN H 1 28 GLN QB 2.560 . 3.320 2.543 2.323 3.136 . 0 0 "[ . 1 . 2]" 1
207 1 28 GLN H 1 28 GLN HB3 2.930 . 4.060 3.538 2.607 3.767 . 0 0 "[ . 1 . 2]" 1
208 1 28 GLN H 1 28 GLN HB2 2.930 . 4.060 2.711 2.353 3.887 . 0 0 "[ . 1 . 2]" 1
209 1 28 GLN HA 1 28 GLN HE21 3.050 . 4.300 3.725 1.785 4.644 0.344 8 0 "[ . 1 . 2]" 1
210 1 28 GLN HA 1 28 GLN QG 2.730 . 3.660 2.838 2.335 3.392 . 0 0 "[ . 1 . 2]" 1
211 1 28 GLN H 1 28 GLN HG3 2.750 . 3.700 3.108 1.990 3.967 0.267 4 0 "[ . 1 . 2]" 1
212 1 28 GLN H 1 28 GLN HG2 2.750 . 3.700 2.809 2.010 3.733 0.033 13 0 "[ . 1 . 2]" 1
213 1 28 GLN QB 1 29 TRP HD1 3.490 . 5.180 4.910 4.342 5.308 0.128 17 0 "[ . 1 . 2]" 1
214 1 28 GLN HA 1 29 TRP H 2.490 . 3.180 2.210 2.096 2.377 . 0 0 "[ . 1 . 2]" 1
215 1 28 GLN QB 1 29 TRP H 2.810 . 3.810 2.901 2.411 3.357 . 0 0 "[ . 1 . 2]" 1
216 1 28 GLN H 1 29 TRP H 3.590 . 5.380 4.508 4.273 4.616 . 0 0 "[ . 1 . 2]" 1
217 1 29 TRP H 1 29 TRP QB 2.610 . 3.420 2.420 2.268 3.025 . 0 0 "[ . 1 . 2]" 1
218 1 29 TRP H 1 29 TRP HD1 3.000 . 4.200 2.549 2.217 3.084 . 0 0 "[ . 1 . 2]" 1
219 1 29 TRP HA 1 29 TRP HE3 3.310 . 4.820 3.990 3.601 4.727 . 0 0 "[ . 1 . 2]" 1
220 1 29 TRP HA 1 30 PHE QD 3.420 . 5.040 3.852 3.346 4.446 . 0 0 "[ . 1 . 2]" 1
221 1 29 TRP HA 1 30 PHE H 2.680 . 3.560 2.153 2.067 2.310 . 0 0 "[ . 1 . 2]" 1
222 1 29 TRP HB3 1 30 PHE H 3.280 . 4.760 3.401 2.690 4.202 . 0 0 "[ . 1 . 2]" 1
223 1 29 TRP HB2 1 30 PHE H 3.280 . 4.760 4.099 2.700 4.527 . 0 0 "[ . 1 . 2]" 1
224 1 29 TRP QB 1 30 PHE H 2.940 . 4.090 3.170 2.630 3.628 . 0 0 "[ . 1 . 2]" 1
225 1 30 PHE HA 1 30 PHE QD 3.030 . 4.260 2.876 2.414 3.270 . 0 0 "[ . 1 . 2]" 1
226 1 30 PHE H 1 30 PHE QD 2.930 . 4.060 2.996 2.159 3.565 . 0 0 "[ . 1 . 2]" 1
227 1 30 PHE QB 1 31 HIS H 3.030 . 4.260 2.940 2.231 3.486 . 0 0 "[ . 1 . 2]" 1
228 1 30 PHE QB 1 34 CYS QB 3.150 . 4.500 2.651 1.807 4.677 0.177 17 0 "[ . 1 . 2]" 1
229 1 30 PHE QB 1 35 VAL HB 3.290 . 4.780 4.360 3.972 4.730 . 0 0 "[ . 1 . 2]" 1
230 1 30 PHE QB 1 35 VAL MG1 2.810 . 3.810 2.231 1.909 2.453 . 0 0 "[ . 1 . 2]" 1
231 1 30 PHE QD 1 35 VAL MG1 2.880 . 3.960 2.846 2.538 3.131 . 0 0 "[ . 1 . 2]" 1
232 1 30 PHE HB3 1 35 VAL MG2 3.080 . 4.360 2.854 1.940 3.716 . 0 0 "[ . 1 . 2]" 1
233 1 30 PHE HB2 1 35 VAL MG2 3.080 . 4.360 2.853 2.184 3.330 . 0 0 "[ . 1 . 2]" 1
234 1 30 PHE QB 1 35 VAL MG2 2.810 . 3.830 2.508 1.884 2.889 . 0 0 "[ . 1 . 2]" 1
235 1 30 PHE QD 1 35 VAL MG2 3.150 . 4.500 3.885 3.149 4.519 0.019 18 0 "[ . 1 . 2]" 1
236 1 31 HIS HA 1 32 GLN H 2.570 . 3.340 2.305 2.092 2.368 . 0 0 "[ . 1 . 2]" 1
237 1 31 HIS QB 1 32 GLN H 3.080 . 4.360 2.969 2.756 3.271 . 0 0 "[ . 1 . 2]" 1
238 1 31 HIS H 1 32 GLN H 3.270 . 4.740 4.631 4.365 4.719 . 0 0 "[ . 1 . 2]" 1
239 1 31 HIS HB3 1 33 VAL MG2 3.140 . 4.480 3.279 2.879 4.027 . 0 0 "[ . 1 . 2]" 1
240 1 31 HIS HB2 1 33 VAL MG2 3.140 . 4.480 2.235 1.835 3.043 . 0 0 "[ . 1 . 2]" 1
241 1 31 HIS QB 1 33 VAL H 3.160 . 4.520 2.892 2.582 3.552 . 0 0 "[ . 1 . 2]" 1
242 1 31 HIS QB 1 34 CYS QB 2.670 . 3.540 2.692 2.261 2.854 . 0 0 "[ . 1 . 2]" 1
243 1 31 HIS HB3 1 34 CYS HB3 3.500 . 5.200 5.196 4.230 5.483 0.283 16 0 "[ . 1 . 2]" 1
244 1 31 HIS HB2 1 34 CYS HB3 3.500 . 5.200 3.910 2.722 4.172 . 0 0 "[ . 1 . 2]" 1
245 1 31 HIS HB3 1 34 CYS HB2 3.500 . 5.200 4.156 3.944 4.269 . 0 0 "[ . 1 . 2]" 1
246 1 31 HIS HB2 1 34 CYS HB2 3.500 . 5.200 2.805 2.375 2.975 . 0 0 "[ . 1 . 2]" 1
247 1 31 HIS HB3 1 34 CYS H 2.850 . 3.910 4.175 4.057 4.290 0.380 13 0 "[ . 1 . 2]" 1
248 1 31 HIS HB2 1 34 CYS H 2.850 . 3.910 2.501 2.370 2.622 . 0 0 "[ . 1 . 2]" 1
249 1 31 HIS QB 1 34 CYS H 2.590 . 3.380 2.482 2.355 2.599 . 0 0 "[ . 1 . 2]" 1
250 1 32 GLN H 1 32 GLN QB 2.670 . 3.540 2.323 2.041 2.572 . 0 0 "[ . 1 . 2]" 1
251 1 32 GLN H 1 32 GLN HE21 3.650 . 5.500 4.524 3.520 5.796 0.296 5 0 "[ . 1 . 2]" 1
252 1 32 GLN HA 1 32 GLN QG 2.710 . 3.620 2.410 2.290 2.734 . 0 0 "[ . 1 . 2]" 1
253 1 32 GLN H 1 32 GLN QG 2.700 . 3.600 2.779 2.105 3.875 0.275 13 0 "[ . 1 . 2]" 1
254 1 32 GLN HA 1 32 GLN HG3 2.980 . 4.160 2.891 2.404 3.182 . 0 0 "[ . 1 . 2]" 1
255 1 32 GLN HA 1 32 GLN HG2 2.980 . 4.160 2.683 2.441 3.669 . 0 0 "[ . 1 . 2]" 1
256 1 32 GLN HB3 1 33 VAL H 3.100 . 4.410 3.276 2.298 4.020 . 0 0 "[ . 1 . 2]" 1
257 1 32 GLN HB2 1 33 VAL H 3.100 . 4.410 2.925 2.330 3.709 . 0 0 "[ . 1 . 2]" 1
258 1 32 GLN QB 1 33 VAL H 2.830 . 3.850 2.576 2.269 3.005 . 0 0 "[ . 1 . 2]" 1
259 1 32 GLN H 1 33 VAL H 2.930 . 4.060 2.804 2.576 3.112 . 0 0 "[ . 1 . 2]" 1
260 1 32 GLN HA 1 35 VAL MG2 2.660 . 3.520 2.900 2.256 3.630 0.110 20 0 "[ . 1 . 2]" 1
261 1 32 GLN HA 1 35 VAL H 3.190 . 4.580 3.938 3.465 4.579 . 0 0 "[ . 1 . 2]" 1
262 1 32 GLN HA 1 36 GLY H 3.650 . 5.500 4.553 4.191 5.255 . 0 0 "[ . 1 . 2]" 1
263 1 32 GLN HA 1 37 VAL HB 3.050 . 4.300 3.053 1.770 4.312 0.030 12 0 "[ . 1 . 2]" 1
264 1 32 GLN QG 1 37 VAL MG1 3.250 . 4.700 3.236 1.927 4.358 . 0 0 "[ . 1 . 2]" 1
265 1 32 GLN HA 1 37 VAL MG2 3.320 . 4.840 4.150 2.154 4.910 0.070 5 0 "[ . 1 . 2]" 1
266 1 32 GLN HE21 1 42 ALA MB 3.620 . 5.440 3.612 2.092 5.305 . 0 0 "[ . 1 . 2]" 1
267 1 32 GLN HE22 1 42 ALA MB 3.650 . 5.500 3.856 2.695 5.536 0.036 18 0 "[ . 1 . 2]" 1
268 1 33 VAL H 1 33 VAL HB 2.770 . 3.740 3.644 3.602 3.690 . 0 0 "[ . 1 . 2]" 1
269 1 33 VAL HA 1 33 VAL MG1 2.400 . 3.000 2.417 2.333 2.523 . 0 0 "[ . 1 . 2]" 1
270 1 33 VAL H 1 33 VAL MG1 2.660 . 3.520 2.190 1.972 2.409 . 0 0 "[ . 1 . 2]" 1
271 1 33 VAL HA 1 33 VAL MG2 2.730 . 3.650 3.271 3.255 3.285 . 0 0 "[ . 1 . 2]" 1
272 1 33 VAL H 1 33 VAL MG2 2.730 . 3.650 2.168 1.935 2.533 . 0 0 "[ . 1 . 2]" 1
273 1 33 VAL MG2 1 34 CYS HA 2.870 . 3.930 3.265 2.945 3.569 . 0 0 "[ . 1 . 2]" 1
274 1 33 VAL HB 1 34 CYS H 3.050 . 4.300 4.041 3.872 4.203 . 0 0 "[ . 1 . 2]" 1
275 1 33 VAL H 1 34 CYS H 2.780 . 3.760 2.599 2.494 2.689 . 0 0 "[ . 1 . 2]" 1
276 1 33 VAL MG1 1 34 CYS H 2.940 . 4.080 4.036 3.801 4.172 0.092 5 0 "[ . 1 . 2]" 1
277 1 33 VAL MG2 1 34 CYS H 2.440 . 3.080 2.458 2.252 2.677 . 0 0 "[ . 1 . 2]" 1
278 1 33 VAL HA 1 36 GLY QA 3.020 . 4.240 3.415 2.827 4.203 . 0 0 "[ . 1 . 2]" 1
279 1 33 VAL HA 1 36 GLY H 2.870 . 3.930 3.396 2.997 3.886 . 0 0 "[ . 1 . 2]" 1
280 1 34 CYS H 1 34 CYS QB 2.540 . 3.280 2.216 2.026 2.275 . 0 0 "[ . 1 . 2]" 1
281 1 34 CYS H 1 34 CYS HB3 2.920 . 4.040 2.792 2.547 3.255 . 0 0 "[ . 1 . 2]" 1
282 1 34 CYS H 1 34 CYS HB2 2.920 . 4.040 2.338 2.046 2.560 . 0 0 "[ . 1 . 2]" 1
283 1 34 CYS QB 1 35 VAL HA 3.090 . 4.380 4.211 3.926 4.469 0.089 20 0 "[ . 1 . 2]" 1
284 1 34 CYS HB3 1 35 VAL MG1 3.220 . 4.640 2.740 2.310 3.169 . 0 0 "[ . 1 . 2]" 1
285 1 34 CYS HB2 1 35 VAL MG1 3.220 . 4.640 4.254 3.504 4.580 . 0 0 "[ . 1 . 2]" 1
286 1 34 CYS QB 1 35 VAL MG1 2.890 . 3.980 2.708 2.294 3.115 . 0 0 "[ . 1 . 2]" 1
287 1 34 CYS QB 1 35 VAL H 2.880 . 3.960 2.633 2.289 3.023 . 0 0 "[ . 1 . 2]" 1
288 1 34 CYS H 1 35 VAL H 2.500 . 3.200 2.680 2.424 2.956 . 0 0 "[ . 1 . 2]" 1
289 1 34 CYS H 1 36 GLY H 3.300 . 4.800 3.836 3.707 4.008 . 0 0 "[ . 1 . 2]" 1
290 1 35 VAL HA 1 35 VAL MG1 2.710 . 3.620 2.322 2.273 2.421 . 0 0 "[ . 1 . 2]" 1
291 1 35 VAL H 1 35 VAL MG1 2.750 . 3.700 2.961 2.642 3.244 . 0 0 "[ . 1 . 2]" 1
292 1 35 VAL H 1 35 VAL MG2 2.500 . 3.190 2.028 1.876 2.198 . 0 0 "[ . 1 . 2]" 1
293 1 35 VAL H 1 36 GLY H 2.530 . 3.260 2.166 1.920 2.386 . 0 0 "[ . 1 . 2]" 1
294 1 35 VAL MG1 1 36 GLY H 3.150 . 4.500 4.353 4.152 4.508 0.008 12 0 "[ . 1 . 2]" 1
295 1 35 VAL MG2 1 36 GLY H 2.970 . 4.140 3.047 2.653 3.415 . 0 0 "[ . 1 . 2]" 1
296 1 35 VAL MG2 1 37 VAL HB 2.920 . 4.040 2.540 1.895 4.102 0.062 1 0 "[ . 1 . 2]" 1
297 1 35 VAL MG2 1 37 VAL MG1 2.770 . 3.740 3.628 2.504 3.954 0.214 1 0 "[ . 1 . 2]" 1
298 1 35 VAL MG2 1 37 VAL MG2 2.500 . 3.200 2.053 1.747 3.297 0.097 13 0 "[ . 1 . 2]" 1
299 1 35 VAL MG2 1 37 VAL H 2.810 . 3.810 2.327 1.816 3.090 . 0 0 "[ . 1 . 2]" 1
300 1 37 VAL H 1 37 VAL HB 2.650 . 3.500 2.487 2.314 2.726 . 0 0 "[ . 1 . 2]" 1
301 1 37 VAL HA 1 37 VAL MG1 2.770 . 3.740 2.577 2.376 3.259 . 0 0 "[ . 1 . 2]" 1
302 1 37 VAL H 1 37 VAL MG1 2.990 . 4.180 3.723 2.067 3.899 . 0 0 "[ . 1 . 2]" 1
303 1 37 VAL HA 1 37 VAL MG2 2.750 . 3.700 2.402 2.268 2.570 . 0 0 "[ . 1 . 2]" 1
304 1 37 VAL H 1 37 VAL MG2 2.690 . 3.570 2.555 2.000 3.787 0.217 13 0 "[ . 1 . 2]" 1
305 1 37 VAL HA 1 38 SER H 2.440 . 3.070 2.174 2.104 2.239 . 0 0 "[ . 1 . 2]" 1
306 1 37 VAL HB 1 38 SER H 3.110 . 4.420 4.276 4.042 4.470 0.050 7 0 "[ . 1 . 2]" 1
307 1 37 VAL MG1 1 38 SER H 2.810 . 3.820 2.887 2.487 3.817 . 0 0 "[ . 1 . 2]" 1
308 1 37 VAL MG2 1 38 SER H 3.090 . 4.380 3.947 2.408 4.318 . 0 0 "[ . 1 . 2]" 1
309 1 37 VAL HA 1 41 MET QB 3.100 . 4.400 3.589 2.698 4.404 0.004 13 0 "[ . 1 . 2]" 1
310 1 37 VAL MG1 1 41 MET QB 2.930 . 4.060 2.163 1.721 3.978 0.079 12 0 "[ . 1 . 2]" 1
311 1 37 VAL MG1 1 42 ALA HA 3.050 . 4.300 2.823 2.443 3.205 . 0 0 "[ . 1 . 2]" 1
312 1 37 VAL MG1 1 42 ALA MB 2.630 . 3.460 2.149 1.943 2.404 . 0 0 "[ . 1 . 2]" 1
313 1 37 VAL MG2 1 42 ALA MB 3.080 . 4.360 4.162 2.847 4.490 0.130 18 0 "[ . 1 . 2]" 1
314 1 37 VAL HB 1 42 ALA H 3.650 . 5.500 5.317 4.864 5.620 0.120 6 0 "[ . 1 . 2]" 1
315 1 37 VAL MG1 1 42 ALA H 2.770 . 3.740 2.748 2.419 3.552 . 0 0 "[ . 1 . 2]" 1
316 1 37 VAL MG2 1 47 TYR QD 3.060 . 4.320 3.469 2.383 4.532 0.212 9 0 "[ . 1 . 2]" 1
317 1 38 SER H 1 38 SER QB 2.670 . 3.540 2.492 2.414 2.590 . 0 0 "[ . 1 . 2]" 1
318 1 38 SER HA 1 39 PRO QD 2.440 . 3.070 2.158 1.995 2.448 . 0 0 "[ . 1 . 2]" 1
319 1 38 SER QB 1 39 PRO QD 2.560 . 3.320 2.384 1.897 2.935 . 0 0 "[ . 1 . 2]" 1
320 1 38 SER H 1 39 PRO QD 3.320 . 4.840 4.504 4.394 4.563 . 0 0 "[ . 1 . 2]" 1
321 1 38 SER HA 1 39 PRO HD3 2.720 . 3.640 2.374 2.113 2.853 . 0 0 "[ . 1 . 2]" 1
322 1 38 SER HA 1 39 PRO HD2 2.720 . 3.640 2.665 2.050 3.089 . 0 0 "[ . 1 . 2]" 1
323 1 38 SER QB 1 40 GLU H 2.940 . 4.080 3.009 2.625 3.557 . 0 0 "[ . 1 . 2]" 1
324 1 38 SER H 1 41 MET QB 2.810 . 3.820 2.767 2.031 3.440 . 0 0 "[ . 1 . 2]" 1
325 1 38 SER QB 1 41 MET H 2.810 . 3.830 2.835 2.115 3.666 . 0 0 "[ . 1 . 2]" 1
326 1 39 PRO QB 1 40 GLU H 2.650 . 3.500 2.752 2.204 3.501 0.001 1 0 "[ . 1 . 2]" 1
327 1 39 PRO HD3 1 40 GLU H 3.230 . 4.660 4.229 3.937 4.449 . 0 0 "[ . 1 . 2]" 1
328 1 39 PRO HD2 1 40 GLU H 3.230 . 4.660 3.124 2.734 3.618 . 0 0 "[ . 1 . 2]" 1
329 1 39 PRO QD 1 40 GLU H 2.810 . 3.830 3.044 2.689 3.468 . 0 0 "[ . 1 . 2]" 1
330 1 39 PRO QG 1 40 GLU H 3.070 . 4.340 3.462 2.352 4.092 . 0 0 "[ . 1 . 2]" 1
331 1 39 PRO HA 1 42 ALA MB 2.790 . 3.780 2.588 1.790 3.268 0.010 18 0 "[ . 1 . 2]" 1
332 1 39 PRO HA 1 42 ALA H 2.930 . 4.060 3.594 3.119 3.942 . 0 0 "[ . 1 . 2]" 1
333 1 40 GLU H 1 40 GLU QB 2.500 . 3.200 2.382 2.193 2.669 . 0 0 "[ . 1 . 2]" 1
334 1 40 GLU H 1 40 GLU HB3 2.900 . 4.000 2.997 2.379 3.670 . 0 0 "[ . 1 . 2]" 1
335 1 40 GLU H 1 40 GLU HB2 2.900 . 4.000 2.634 2.324 3.691 . 0 0 "[ . 1 . 2]" 1
336 1 40 GLU HA 1 40 GLU QG 2.790 . 3.780 2.596 2.416 3.549 . 0 0 "[ . 1 . 2]" 1
337 1 40 GLU H 1 40 GLU QG 2.880 . 3.960 3.180 1.971 4.032 0.072 7 0 "[ . 1 . 2]" 1
338 1 40 GLU HB3 1 41 MET H 3.070 . 4.340 3.170 2.345 4.158 . 0 0 "[ . 1 . 2]" 1
339 1 40 GLU HB2 1 41 MET H 3.070 . 4.340 3.377 2.343 4.041 . 0 0 "[ . 1 . 2]" 1
340 1 40 GLU QB 1 41 MET H 2.770 . 3.740 2.657 2.315 3.650 . 0 0 "[ . 1 . 2]" 1
341 1 40 GLU H 1 41 MET H 2.570 . 3.340 2.709 2.578 2.891 . 0 0 "[ . 1 . 2]" 1
342 1 41 MET H 1 41 MET QB 2.580 . 3.360 2.427 2.171 2.514 . 0 0 "[ . 1 . 2]" 1
343 1 41 MET H 1 41 MET QG 2.710 . 3.620 2.589 2.120 3.915 0.295 8 0 "[ . 1 . 2]" 1
344 1 41 MET H 1 41 MET HG3 3.020 . 4.240 3.105 2.140 4.432 0.192 18 0 "[ . 1 . 2]" 1
345 1 41 MET H 1 41 MET HG2 3.020 . 4.240 3.306 2.167 4.362 0.122 8 0 "[ . 1 . 2]" 1
346 1 41 MET QB 1 42 ALA H 2.810 . 3.820 2.666 2.322 2.855 . 0 0 "[ . 1 . 2]" 1
347 1 41 MET H 1 42 ALA H 2.540 . 3.280 2.579 2.420 2.729 . 0 0 "[ . 1 . 2]" 1
348 1 41 MET HA 1 44 LYS QB 3.020 . 4.240 2.950 2.181 4.206 . 0 0 "[ . 1 . 2]" 1
349 1 41 MET HA 1 44 LYS H 3.030 . 4.260 3.510 3.157 4.166 . 0 0 "[ . 1 . 2]" 1
350 1 42 ALA H 1 42 ALA MB 2.390 . 2.980 2.249 2.219 2.267 . 0 0 "[ . 1 . 2]" 1
351 1 42 ALA MB 1 43 GLU H 2.790 . 3.770 2.737 2.464 3.046 . 0 0 "[ . 1 . 2]" 1
352 1 42 ALA H 1 43 GLU H 2.720 . 3.640 2.589 2.408 2.735 . 0 0 "[ . 1 . 2]" 1
353 1 43 GLU H 1 43 GLU QB 2.570 . 3.340 2.288 2.184 2.587 . 0 0 "[ . 1 . 2]" 1
354 1 43 GLU H 1 43 GLU HB3 2.850 . 3.900 2.674 2.378 3.645 . 0 0 "[ . 1 . 2]" 1
355 1 43 GLU H 1 43 GLU HB2 2.850 . 3.900 2.608 2.368 3.691 . 0 0 "[ . 1 . 2]" 1
356 1 43 GLU H 1 43 GLU HG3 3.210 . 4.620 4.235 2.514 4.651 0.031 2 0 "[ . 1 . 2]" 1
357 1 43 GLU H 1 43 GLU HG2 3.210 . 4.620 4.222 2.310 4.662 0.042 14 0 "[ . 1 . 2]" 1
358 1 43 GLU HB3 1 44 LYS H 2.940 . 4.080 2.866 2.265 3.956 . 0 0 "[ . 1 . 2]" 1
359 1 43 GLU HB2 1 44 LYS H 2.940 . 4.080 3.720 2.575 4.116 0.036 9 0 "[ . 1 . 2]" 1
360 1 44 LYS H 1 44 LYS QB 2.580 . 3.360 2.336 2.192 2.608 . 0 0 "[ . 1 . 2]" 1
361 1 44 LYS HA 1 44 LYS QD 2.960 . 4.120 3.163 2.063 4.309 0.189 2 0 "[ . 1 . 2]" 1
362 1 44 LYS QB 1 44 LYS QD 2.820 . 3.840 2.406 2.139 2.876 . 0 0 "[ . 1 . 2]" 1
363 1 44 LYS HA 1 44 LYS QE 3.150 . 4.500 4.187 2.851 4.779 0.279 9 0 "[ . 1 . 2]" 1
364 1 44 LYS QB 1 44 LYS QE 3.210 . 4.620 3.196 1.897 3.945 . 0 0 "[ . 1 . 2]" 1
365 1 44 LYS H 1 44 LYS HG3 3.210 . 4.630 4.259 2.421 4.735 0.105 9 0 "[ . 1 . 2]" 1
366 1 44 LYS H 1 44 LYS HG2 3.210 . 4.630 3.937 2.303 4.659 0.029 4 0 "[ . 1 . 2]" 1
367 1 44 LYS QB 1 45 GLU QG 3.170 . 4.540 3.398 2.282 4.814 0.274 12 0 "[ . 1 . 2]" 1
368 1 44 LYS QB 1 45 GLU H 3.120 . 4.440 2.657 2.190 3.349 . 0 0 "[ . 1 . 2]" 1
369 1 44 LYS H 1 45 GLU H 2.520 . 3.230 2.498 2.010 2.732 . 0 0 "[ . 1 . 2]" 1
370 1 45 GLU H 1 45 GLU QB 2.660 . 3.520 3.096 2.514 3.485 . 0 0 "[ . 1 . 2]" 1
371 1 45 GLU HA 1 45 GLU QG 2.870 . 3.940 2.858 2.403 3.399 . 0 0 "[ . 1 . 2]" 1
372 1 45 GLU H 1 45 GLU QG 2.850 . 3.900 2.895 2.510 3.986 0.086 14 0 "[ . 1 . 2]" 1
373 1 45 GLU HA 1 46 ASP H 2.500 . 3.190 2.525 2.091 3.063 . 0 0 "[ . 1 . 2]" 1
374 1 45 GLU HB3 1 46 ASP H 3.060 . 4.330 3.504 1.838 4.454 0.124 13 0 "[ . 1 . 2]" 1
375 1 45 GLU HB2 1 46 ASP H 3.060 . 4.330 3.479 2.011 4.402 0.072 11 0 "[ . 1 . 2]" 1
376 1 45 GLU QB 1 46 ASP H 2.710 . 3.620 2.922 1.801 3.739 0.119 10 0 "[ . 1 . 2]" 1
377 1 45 GLU QG 1 46 ASP H 3.100 . 4.400 4.075 2.771 4.505 0.105 6 0 "[ . 1 . 2]" 1
378 1 45 GLU H 1 46 ASP H 3.210 . 4.620 3.857 2.459 4.617 . 0 0 "[ . 1 . 2]" 1
379 1 46 ASP H 1 46 ASP QB 2.580 . 3.360 2.612 2.252 3.428 0.068 12 0 "[ . 1 . 2]" 1
380 1 47 TYR HA 1 47 TYR QD 2.880 . 3.960 3.131 2.358 3.814 . 0 0 "[ . 1 . 2]" 1
381 1 47 TYR HA 1 48 ILE H 2.370 . 2.940 2.575 2.131 3.189 0.249 5 0 "[ . 1 . 2]" 1
382 1 47 TYR QB 1 48 ILE H 3.110 . 4.420 3.983 3.728 4.099 . 0 0 "[ . 1 . 2]" 1
383 1 47 TYR QD 1 48 ILE H 2.970 . 4.140 3.956 2.891 4.360 0.220 15 0 "[ . 1 . 2]" 1
384 1 48 ILE H 1 48 ILE HB 2.610 . 3.420 2.556 2.212 2.836 . 0 0 "[ . 1 . 2]" 1
385 1 48 ILE HA 1 48 ILE MD 3.030 . 4.260 3.498 2.550 3.993 . 0 0 "[ . 1 . 2]" 1
386 1 48 ILE HB 1 48 ILE MD 2.790 . 3.770 2.452 2.354 2.536 . 0 0 "[ . 1 . 2]" 1
387 1 48 ILE H 1 48 ILE MD 3.350 . 4.910 2.877 1.880 3.969 . 0 0 "[ . 1 . 2]" 1
388 1 48 ILE H 1 48 ILE QG 2.760 . 3.720 2.899 2.036 3.797 0.077 6 0 "[ . 1 . 2]" 1
389 1 48 ILE HG13 1 48 ILE MG 2.790 . 3.770 2.898 2.457 3.276 . 0 0 "[ . 1 . 2]" 1
390 1 48 ILE HG12 1 48 ILE MG 2.790 . 3.770 2.360 2.245 2.492 . 0 0 "[ . 1 . 2]" 1
391 1 48 ILE HA 1 48 ILE MG 2.600 . 3.410 2.494 2.345 2.729 . 0 0 "[ . 1 . 2]" 1
392 1 48 ILE H 1 48 ILE MG 3.110 . 4.420 3.827 3.653 3.960 . 0 0 "[ . 1 . 2]" 1
393 1 48 ILE HA 1 49 CYS H 2.420 . 3.040 2.183 2.109 2.313 . 0 0 "[ . 1 . 2]" 1
394 1 48 ILE MG 1 49 CYS H 2.690 . 3.570 3.069 2.601 3.357 . 0 0 "[ . 1 . 2]" 1
395 1 48 ILE MG 1 52 CYS QB 2.500 . 3.200 2.004 1.823 2.448 . 0 0 "[ . 1 . 2]" 1
396 1 48 ILE MG 1 52 CYS HB3 2.750 . 3.700 2.348 1.880 3.017 . 0 0 "[ . 1 . 2]" 1
397 1 48 ILE MG 1 52 CYS HB2 2.750 . 3.700 2.243 1.922 2.632 . 0 0 "[ . 1 . 2]" 1
398 1 48 ILE MG 1 53 THR HA 2.670 . 3.540 3.089 2.412 3.793 0.253 8 0 "[ . 1 . 2]" 1
399 1 48 ILE MG 1 53 THR MG 2.950 . 4.100 3.641 3.103 4.186 0.086 20 0 "[ . 1 . 2]" 1
400 1 48 ILE MG 1 53 THR H 2.810 . 3.830 3.042 2.729 3.361 . 0 0 "[ . 1 . 2]" 1
401 1 49 CYS H 1 49 CYS QB 2.550 . 3.300 2.559 2.338 2.959 . 0 0 "[ . 1 . 2]" 1
402 1 49 CYS H 1 49 CYS HB3 2.980 . 4.160 2.829 2.368 3.714 . 0 0 "[ . 1 . 2]" 1
403 1 49 CYS H 1 49 CYS HB2 2.980 . 4.160 3.423 2.736 3.693 . 0 0 "[ . 1 . 2]" 1
404 1 49 CYS HA 1 50 VAL H 2.580 . 3.360 2.394 2.272 2.511 . 0 0 "[ . 1 . 2]" 1
405 1 49 CYS QB 1 50 VAL H 2.630 . 3.460 2.595 2.334 3.178 . 0 0 "[ . 1 . 2]" 1
406 1 49 CYS QB 1 51 ARG H 3.060 . 4.330 3.321 2.750 3.977 . 0 0 "[ . 1 . 2]" 1
407 1 49 CYS H 1 52 CYS QB 2.900 . 4.000 2.930 2.140 3.662 . 0 0 "[ . 1 . 2]" 1
408 1 50 VAL H 1 50 VAL HB 2.750 . 3.700 2.868 2.495 3.653 . 0 0 "[ . 1 . 2]" 1
409 1 50 VAL H 1 50 VAL QG 2.520 . 3.240 1.954 1.875 2.148 . 0 0 "[ . 1 . 2]" 1
410 1 50 VAL HA 1 50 VAL MG1 2.850 . 3.900 2.523 2.337 3.270 . 0 0 "[ . 1 . 2]" 1
411 1 50 VAL H 1 50 VAL MG1 2.770 . 3.740 3.236 2.087 3.827 0.087 14 0 "[ . 1 . 2]" 1
412 1 50 VAL HA 1 50 VAL MG2 2.850 . 3.900 2.657 2.404 3.281 . 0 0 "[ . 1 . 2]" 1
413 1 50 VAL H 1 50 VAL MG2 2.770 . 3.740 2.182 1.879 3.823 0.083 7 0 "[ . 1 . 2]" 1
414 1 50 VAL MG1 1 51 ARG HA 3.650 . 5.500 4.116 3.485 5.602 0.102 5 0 "[ . 1 . 2]" 1
415 1 50 VAL MG2 1 51 ARG HA 3.650 . 5.500 4.837 3.359 5.579 0.079 13 0 "[ . 1 . 2]" 1
416 1 50 VAL QG 1 51 ARG H 2.800 . 3.800 2.900 2.073 3.362 . 0 0 "[ . 1 . 2]" 1
417 1 50 VAL H 1 51 ARG H 2.690 . 3.580 2.870 2.690 3.041 . 0 0 "[ . 1 . 2]" 1
418 1 50 VAL MG1 1 51 ARG H 3.120 . 4.450 3.544 2.270 4.128 . 0 0 "[ . 1 . 2]" 1
419 1 50 VAL MG2 1 51 ARG H 3.120 . 4.450 3.433 2.080 4.017 . 0 0 "[ . 1 . 2]" 1
420 1 50 VAL HA 1 53 THR HB 2.950 . 4.100 2.945 2.256 4.162 0.062 19 0 "[ . 1 . 2]" 1
421 1 50 VAL HA 1 53 THR MG 3.150 . 4.500 3.699 1.910 4.536 0.036 3 0 "[ . 1 . 2]" 1
422 1 50 VAL HA 1 54 VAL H 3.260 . 4.720 4.161 3.690 4.457 . 0 0 "[ . 1 . 2]" 1
423 1 51 ARG H 1 51 ARG QB 2.460 . 3.110 2.442 2.040 2.625 . 0 0 "[ . 1 . 2]" 1
424 1 51 ARG H 1 51 ARG HB3 2.780 . 3.760 3.594 2.916 3.665 . 0 0 "[ . 1 . 2]" 1
425 1 51 ARG H 1 51 ARG HB2 2.780 . 3.760 2.485 2.083 2.692 . 0 0 "[ . 1 . 2]" 1
426 1 51 ARG HA 1 51 ARG QD 3.080 . 4.370 3.277 1.960 4.268 . 0 0 "[ . 1 . 2]" 1
427 1 51 ARG H 1 51 ARG QD 3.000 . 4.200 3.653 1.968 4.394 0.194 9 0 "[ . 1 . 2]" 1
428 1 51 ARG HA 1 51 ARG QG 2.730 . 3.650 2.607 2.395 3.013 . 0 0 "[ . 1 . 2]" 1
429 1 51 ARG H 1 51 ARG QG 2.670 . 3.530 2.486 2.032 3.712 0.182 9 0 "[ . 1 . 2]" 1
430 1 51 ARG HA 1 51 ARG HG3 3.020 . 4.240 3.294 2.511 3.805 . 0 0 "[ . 1 . 2]" 1
431 1 51 ARG H 1 51 ARG HG3 3.000 . 4.200 2.978 2.054 4.406 0.206 9 0 "[ . 1 . 2]" 1
432 1 51 ARG HA 1 51 ARG HG2 3.020 . 4.240 2.836 2.481 3.747 . 0 0 "[ . 1 . 2]" 1
433 1 51 ARG H 1 51 ARG HG2 3.000 . 4.200 3.217 2.267 4.027 . 0 0 "[ . 1 . 2]" 1
434 1 51 ARG HB3 1 52 CYS H 3.010 . 4.220 3.606 2.731 3.963 . 0 0 "[ . 1 . 2]" 1
435 1 51 ARG HB2 1 52 CYS H 3.010 . 4.220 2.752 2.431 3.557 . 0 0 "[ . 1 . 2]" 1
436 1 51 ARG QB 1 52 CYS H 2.710 . 3.620 2.639 2.392 2.918 . 0 0 "[ . 1 . 2]" 1
437 1 51 ARG QD 1 52 CYS H 3.380 . 4.960 4.751 4.023 5.027 0.067 10 0 "[ . 1 . 2]" 1
438 1 51 ARG H 1 52 CYS H 2.480 . 3.160 2.719 2.539 2.873 . 0 0 "[ . 1 . 2]" 1
439 1 51 ARG HA 1 54 VAL QG 2.940 . 4.080 2.927 1.967 4.030 . 0 0 "[ . 1 . 2]" 1
440 1 51 ARG HA 1 54 VAL H 3.080 . 4.360 3.661 3.221 4.137 . 0 0 "[ . 1 . 2]" 1
441 1 52 CYS H 1 52 CYS QB 2.540 . 3.280 2.361 2.221 2.473 . 0 0 "[ . 1 . 2]" 1
442 1 52 CYS H 1 52 CYS HB3 2.960 . 4.130 3.606 3.536 3.665 . 0 0 "[ . 1 . 2]" 1
443 1 52 CYS H 1 52 CYS HB2 2.960 . 4.130 2.394 2.244 2.515 . 0 0 "[ . 1 . 2]" 1
444 1 52 CYS HA 1 53 THR HA 3.520 . 5.240 4.806 4.702 4.880 . 0 0 "[ . 1 . 2]" 1
445 1 52 CYS HB3 1 53 THR H 3.130 . 4.460 3.686 3.298 4.018 . 0 0 "[ . 1 . 2]" 1
446 1 52 CYS HB2 1 53 THR H 3.130 . 4.460 2.891 2.611 3.060 . 0 0 "[ . 1 . 2]" 1
447 1 52 CYS QB 1 53 THR H 2.840 . 3.880 2.789 2.517 2.961 . 0 0 "[ . 1 . 2]" 1
448 1 52 CYS H 1 53 THR H 2.600 . 3.400 2.613 2.438 3.014 . 0 0 "[ . 1 . 2]" 1
449 1 52 CYS H 1 54 VAL H 3.400 . 5.000 4.241 3.895 4.478 . 0 0 "[ . 1 . 2]" 1
450 1 52 CYS HA 1 55 LYS QB 2.900 . 4.000 2.952 2.113 3.863 . 0 0 "[ . 1 . 2]" 1
451 1 52 CYS HA 1 55 LYS H 2.810 . 3.810 3.617 3.184 3.973 0.163 13 0 "[ . 1 . 2]" 1
452 1 52 CYS HA 1 56 ASP H 3.650 . 5.500 4.403 3.174 5.415 . 0 0 "[ . 1 . 2]" 1
453 1 53 THR H 1 53 THR HB 2.580 . 3.370 2.617 2.452 2.697 . 0 0 "[ . 1 . 2]" 1
454 1 53 THR HA 1 53 THR MG 2.580 . 3.360 2.538 2.372 3.269 . 0 0 "[ . 1 . 2]" 1
455 1 53 THR H 1 53 THR MG 2.900 . 4.000 3.565 2.119 3.829 . 0 0 "[ . 1 . 2]" 1
456 1 53 THR HA 1 54 VAL HA 3.650 . 5.500 4.820 4.704 4.890 . 0 0 "[ . 1 . 2]" 1
457 1 53 THR HB 1 54 VAL H 3.000 . 4.200 2.836 2.396 4.127 . 0 0 "[ . 1 . 2]" 1
458 1 53 THR H 1 54 VAL H 2.740 . 3.680 2.600 2.400 2.809 . 0 0 "[ . 1 . 2]" 1
459 1 53 THR MG 1 54 VAL H 2.830 . 3.860 3.474 2.387 3.898 0.038 20 0 "[ . 1 . 2]" 1
460 1 53 THR H 1 55 LYS H 3.190 . 4.580 3.977 3.616 4.260 . 0 0 "[ . 1 . 2]" 1
461 1 53 THR HA 1 56 ASP H 3.340 . 4.880 3.936 3.196 4.882 0.002 16 0 "[ . 1 . 2]" 1
462 1 54 VAL H 1 54 VAL HB 2.520 . 3.240 2.528 2.389 2.699 . 0 0 "[ . 1 . 2]" 1
463 1 54 VAL H 1 54 VAL QG 2.400 . 3.000 2.189 2.064 2.380 . 0 0 "[ . 1 . 2]" 1
464 1 54 VAL HA 1 54 VAL MG1 2.640 . 3.480 2.741 2.461 3.286 . 0 0 "[ . 1 . 2]" 1
465 1 54 VAL H 1 54 VAL MG1 2.810 . 3.810 3.316 2.079 3.832 0.022 9 0 "[ . 1 . 2]" 1
466 1 54 VAL HA 1 54 VAL MG2 2.640 . 3.480 2.406 2.331 2.492 . 0 0 "[ . 1 . 2]" 1
467 1 54 VAL H 1 54 VAL MG2 2.810 . 3.810 2.707 2.072 3.860 0.050 15 0 "[ . 1 . 2]" 1
468 1 54 VAL QG 1 55 LYS HA 3.210 . 4.630 3.539 3.000 4.012 . 0 0 "[ . 1 . 2]" 1
469 1 54 VAL HB 1 55 LYS H 2.930 . 4.060 3.225 2.405 4.130 0.070 5 0 "[ . 1 . 2]" 1
470 1 54 VAL H 1 55 LYS H 2.600 . 3.400 2.570 2.411 2.671 . 0 0 "[ . 1 . 2]" 1
471 1 54 VAL MG1 1 55 LYS H 2.950 . 4.100 3.249 2.255 3.940 . 0 0 "[ . 1 . 2]" 1
472 1 54 VAL MG2 1 55 LYS H 2.950 . 4.100 3.967 3.810 4.155 0.055 19 0 "[ . 1 . 2]" 1
473 1 54 VAL HA 1 56 ASP H 3.650 . 5.500 4.462 3.763 5.392 . 0 0 "[ . 1 . 2]" 1
474 1 55 LYS H 1 55 LYS QB 2.440 . 3.080 2.376 2.212 2.852 . 0 0 "[ . 1 . 2]" 1
475 1 55 LYS HA 1 55 LYS QD 3.040 . 4.280 3.431 2.116 4.338 0.058 16 0 "[ . 1 . 2]" 1
476 1 55 LYS QB 1 55 LYS QD 2.580 . 3.360 2.361 2.151 2.719 . 0 0 "[ . 1 . 2]" 1
477 1 55 LYS QB 1 55 LYS QE 3.230 . 4.660 3.147 1.939 3.946 . 0 0 "[ . 1 . 2]" 1
478 1 55 LYS H 1 55 LYS QG 3.120 . 4.450 3.531 2.271 4.154 . 0 0 "[ . 1 . 2]" 1
479 1 55 LYS H 1 55 LYS HG3 3.500 . 5.200 4.057 2.416 4.732 . 0 0 "[ . 1 . 2]" 1
480 1 55 LYS H 1 55 LYS HG2 3.500 . 5.200 4.092 2.290 4.664 . 0 0 "[ . 1 . 2]" 1
481 1 55 LYS QB 1 56 ASP H 2.770 . 3.740 2.890 1.912 3.896 0.156 20 0 "[ . 1 . 2]" 1
482 1 55 LYS HG3 1 56 ASP H 3.650 . 5.500 4.604 3.070 5.421 . 0 0 "[ . 1 . 2]" 1
483 1 55 LYS HG2 1 56 ASP H 3.650 . 5.500 4.606 3.792 5.180 . 0 0 "[ . 1 . 2]" 1
484 1 55 LYS QG 1 56 ASP H 3.220 . 4.640 4.036 2.946 4.627 . 0 0 "[ . 1 . 2]" 1
485 1 55 LYS H 1 56 ASP H 2.670 . 3.540 2.754 2.335 3.560 0.020 16 0 "[ . 1 . 2]" 1
486 1 55 LYS QG 1 57 ALA H 3.380 . 4.960 4.919 3.673 5.194 0.234 3 0 "[ . 1 . 2]" 1
487 1 55 LYS H 1 57 ALA H 3.520 . 5.240 4.580 3.768 5.428 0.188 18 0 "[ . 1 . 2]" 1
488 1 56 ASP H 1 56 ASP QB 2.500 . 3.200 2.624 2.243 3.329 0.129 19 0 "[ . 1 . 2]" 1
489 1 56 ASP H 1 56 ASP HB3 2.850 . 3.910 3.039 2.452 3.669 . 0 0 "[ . 1 . 2]" 1
490 1 56 ASP H 1 56 ASP HB2 2.850 . 3.910 3.045 2.320 4.099 0.189 19 0 "[ . 1 . 2]" 1
491 1 56 ASP HA 1 57 ALA H 2.650 . 3.500 3.328 2.349 3.572 0.072 3 0 "[ . 1 . 2]" 1
492 1 56 ASP HB3 1 57 ALA H 3.210 . 4.620 3.366 2.021 4.506 . 0 0 "[ . 1 . 2]" 1
493 1 56 ASP HB2 1 57 ALA H 3.210 . 4.620 3.981 3.066 4.634 0.014 6 0 "[ . 1 . 2]" 1
494 1 56 ASP QB 1 57 ALA H 2.920 . 4.040 3.094 2.010 4.046 0.006 18 0 "[ . 1 . 2]" 1
495 1 56 ASP H 1 57 ALA H 2.730 . 3.660 2.513 1.724 3.749 0.089 18 0 "[ . 1 . 2]" 1
496 1 57 ALA H 1 57 ALA MB 2.430 . 3.060 2.758 2.284 2.989 . 0 0 "[ . 1 . 2]" 1
497 1 57 ALA MB 1 58 PRO QD 2.680 . 3.560 3.484 3.179 3.683 0.123 5 0 "[ . 1 . 2]" 1
498 1 57 ALA H 1 58 PRO QD 2.830 . 3.850 3.036 2.231 4.067 0.217 11 0 "[ . 1 . 2]" 1
499 1 57 ALA HA 1 58 PRO HD3 2.640 . 3.480 2.599 2.206 2.984 . 0 0 "[ . 1 . 2]" 1
500 1 57 ALA MB 1 58 PRO HD3 2.990 . 4.180 4.094 3.874 4.289 0.109 16 0 "[ . 1 . 2]" 1
501 1 57 ALA H 1 58 PRO HD3 3.140 . 4.480 3.154 2.293 4.505 0.025 11 0 "[ . 1 . 2]" 1
502 1 57 ALA HA 1 58 PRO HD2 2.640 . 3.480 2.310 1.934 2.671 . 0 0 "[ . 1 . 2]" 1
503 1 57 ALA MB 1 58 PRO HD2 2.990 . 4.180 3.804 3.296 4.167 . 0 0 "[ . 1 . 2]" 1
504 1 57 ALA H 1 58 PRO HD2 3.140 . 4.480 4.081 3.052 4.636 0.156 15 0 "[ . 1 . 2]" 1
505 1 58 PRO HA 1 59 SER H 2.680 . 3.560 2.662 2.209 3.593 0.033 10 0 "[ . 1 . 2]" 1
506 1 60 ARG HA 1 60 ARG QD 3.120 . 4.450 3.778 2.064 4.547 0.097 17 0 "[ . 1 . 2]" 1
507 1 60 ARG HA 1 61 LYS QG 3.200 . 4.600 4.003 3.240 4.745 0.145 2 0 "[ . 1 . 2]" 1
508 1 60 ARG HA 1 61 LYS H 2.580 . 3.360 2.514 2.110 3.537 0.177 19 0 "[ . 1 . 2]" 1
509 1 61 LYS HA 1 61 LYS QD 3.080 . 4.370 3.771 1.970 4.535 0.165 6 0 "[ . 1 . 2]" 1
510 1 61 LYS H 1 61 LYS QD 3.410 . 5.020 4.107 2.142 5.009 . 0 0 "[ . 1 . 2]" 1
511 1 61 LYS QB 1 61 LYS QE 3.400 . 5.000 3.384 1.982 3.905 . 0 0 "[ . 1 . 2]" 1
512 1 61 LYS H 1 61 LYS QG 3.170 . 4.540 2.732 1.962 3.529 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 22
_Distance_constraint_stats_list.Viol_count 45
_Distance_constraint_stats_list.Viol_total 50.580
_Distance_constraint_stats_list.Viol_max 0.176
_Distance_constraint_stats_list.Viol_rms 0.0214
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0057
_Distance_constraint_stats_list.Viol_average_violations_only 0.0562
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 18 ASP 0.080 0.054 18 0 "[ . 1 . 2]"
1 20 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 CYS 0.329 0.158 19 0 "[ . 1 . 2]"
1 28 GLN 0.329 0.158 19 0 "[ . 1 . 2]"
1 30 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLN 0.080 0.054 18 0 "[ . 1 . 2]"
1 38 SER 0.026 0.026 12 0 "[ . 1 . 2]"
1 39 PRO 0.377 0.091 4 0 "[ . 1 . 2]"
1 40 GLU 0.111 0.085 2 0 "[ . 1 . 2]"
1 41 MET 0.674 0.176 2 0 "[ . 1 . 2]"
1 42 ALA 0.026 0.026 12 0 "[ . 1 . 2]"
1 43 GLU 0.377 0.091 4 0 "[ . 1 . 2]"
1 44 LYS 0.111 0.085 2 0 "[ . 1 . 2]"
1 45 GLU 0.674 0.176 2 0 "[ . 1 . 2]"
1 49 CYS 0.305 0.102 20 0 "[ . 1 . 2]"
1 50 VAL 0.092 0.077 9 0 "[ . 1 . 2]"
1 51 ARG 0.536 0.130 7 0 "[ . 1 . 2]"
1 53 THR 0.305 0.102 20 0 "[ . 1 . 2]"
1 54 VAL 0.092 0.077 9 0 "[ . 1 . 2]"
1 55 LYS 0.536 0.130 7 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 20 VAL N 1 30 PHE O 3.000 2.700 3.300 2.833 2.734 2.959 . 0 0 "[ . 1 . 2]" 2
2 1 20 VAL H 1 30 PHE O 2.000 . 2.300 2.008 1.929 2.142 . 0 0 "[ . 1 . 2]" 2
3 1 20 VAL O 1 30 PHE N 3.000 2.700 3.300 2.959 2.863 3.071 . 0 0 "[ . 1 . 2]" 2
4 1 20 VAL O 1 30 PHE H 2.000 . 2.300 2.057 1.968 2.155 . 0 0 "[ . 1 . 2]" 2
5 1 18 ASP O 1 32 GLN N 3.000 2.700 3.300 2.953 2.746 3.196 . 0 0 "[ . 1 . 2]" 2
6 1 18 ASP O 1 32 GLN H 2.000 . 2.300 2.079 1.927 2.354 0.054 18 0 "[ . 1 . 2]" 2
7 1 22 CYS N 1 28 GLN O 3.000 2.700 3.300 3.088 2.850 3.275 . 0 0 "[ . 1 . 2]" 2
8 1 22 CYS H 1 28 GLN O 2.000 . 2.300 2.203 2.005 2.458 0.158 19 0 "[ . 1 . 2]" 2
9 1 38 SER O 1 42 ALA N 3.000 2.700 3.300 2.977 2.858 3.273 . 0 0 "[ . 1 . 2]" 2
10 1 38 SER O 1 42 ALA H 2.000 . 2.300 2.061 1.958 2.326 0.026 12 0 "[ . 1 . 2]" 2
11 1 39 PRO O 1 43 GLU N 3.000 2.700 3.300 3.030 2.859 3.327 0.027 4 0 "[ . 1 . 2]" 2
12 1 39 PRO O 1 43 GLU H 2.000 . 2.300 2.224 2.073 2.391 0.091 4 0 "[ . 1 . 2]" 2
13 1 40 GLU O 1 44 LYS N 3.000 2.700 3.300 2.973 2.804 3.271 . 0 0 "[ . 1 . 2]" 2
14 1 40 GLU O 1 44 LYS H 2.000 . 2.300 2.118 1.969 2.385 0.085 2 0 "[ . 1 . 2]" 2
15 1 41 MET O 1 45 GLU N 3.000 2.700 3.300 2.992 2.805 3.228 . 0 0 "[ . 1 . 2]" 2
16 1 41 MET O 1 45 GLU H 2.000 . 2.300 2.228 1.980 2.476 0.176 2 0 "[ . 1 . 2]" 2
17 1 49 CYS O 1 53 THR N 3.000 2.700 3.300 3.085 2.858 3.297 . 0 0 "[ . 1 . 2]" 2
18 1 49 CYS O 1 53 THR H 2.000 . 2.300 2.223 2.053 2.402 0.102 20 0 "[ . 1 . 2]" 2
19 1 50 VAL O 1 54 VAL N 3.000 2.700 3.300 3.021 2.867 3.296 . 0 0 "[ . 1 . 2]" 2
20 1 50 VAL O 1 54 VAL H 2.000 . 2.300 2.103 1.984 2.377 0.077 9 0 "[ . 1 . 2]" 2
21 1 51 ARG O 1 55 LYS N 3.000 2.700 3.300 3.092 2.908 3.292 . 0 0 "[ . 1 . 2]" 2
22 1 51 ARG O 1 55 LYS H 2.000 . 2.300 2.245 2.051 2.430 0.130 7 0 "[ . 1 . 2]" 2
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